REMARK Name = BDB040338 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.210 -0.821 -0.047 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.933 -1.627 0.003 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -1.082 -2.824 -0.161 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -2.066 -0.747 0.315 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -3.402 -1.076 0.460 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -4.303 -0.044 0.753 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -3.825 1.283 0.887 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -2.462 1.601 0.740 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.593 0.553 0.448 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.117 0.572 0.225 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 3.935 -0.687 -0.625 0.00 0.00 -0.034 A ATOM 12 C LIG 1 2.599 -0.324 -0.343 0.00 0.00 +0.028 A ATOM 13 C LIG 1 1.539 -1.247 -0.332 0.00 0.00 +0.037 A ATOM 14 C LIG 1 1.842 -2.583 -0.609 0.00 0.00 +0.027 A ATOM 15 C LIG 1 3.148 -3.013 -0.900 0.00 0.00 -0.042 A ATOM 16 C LIG 1 4.167 -2.050 -0.890 0.00 0.00 +0.008 A BRANCH 11 17 ATOM 17 C LIG 1 5.143 0.388 -0.620 0.00 0.00 +0.049 C ATOM 18 C LIG 1 6.149 0.311 -1.810 0.00 0.00 +0.174 C ATOM 19 O LIG 1 6.051 1.746 -2.021 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 4.830 1.775 -1.249 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 5.727 0.448 0.808 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 6.346 3.291 2.014 0.00 0.00 +0.151 C ATOM 23 N LIG 1 7.295 2.347 1.492 0.00 0.00 -0.320 N ATOM 24 C LIG 1 7.057 1.101 0.970 0.00 0.00 +0.134 A ATOM 25 N LIG 1 8.218 0.542 0.690 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 9.215 1.437 0.991 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 8.646 2.516 1.469 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 BRANCH 15 28 ATOM 28 C LIG 1 3.451 -4.466 -1.179 0.00 0.00 +0.019 C ATOM 29 C LIG 1 4.154 -4.860 -2.459 0.00 0.00 +0.009 C ATOM 30 C LIG 1 2.706 -5.199 -2.272 0.00 0.00 +0.009 C ENDBRANCH 15 28 ENDBRANCH 1 13 BRANCH 8 31 ATOM 31 C LIG 1 -1.962 3.014 0.863 0.00 0.00 +0.418 C ATOM 32 F LIG 1 -2.882 3.888 1.350 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -0.882 3.108 1.690 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -1.550 3.519 -0.333 0.00 0.00 -0.166 F ENDBRANCH 8 31 BRANCH 6 35 ATOM 35 C LIG 1 -5.783 -0.332 0.908 0.00 0.00 +0.116 C BRANCH 35 36 ATOM 36 N LIG 1 -6.520 0.252 -0.207 0.00 0.00 -0.307 NA ATOM 37 H LIG 1 -6.202 -0.200 -1.065 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 -7.985 0.332 -0.093 0.00 0.00 +0.017 C ATOM 39 C LIG 1 -8.644 -0.759 0.787 0.00 0.00 +0.022 C ATOM 40 C LIG 1 -9.477 0.369 1.440 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -8.389 1.370 0.987 0.00 0.00 +0.022 C ATOM 42 C LIG 1 -8.618 0.552 -1.462 0.00 0.00 +0.027 C ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 6 35 TORSDOF 9